MolNFT v1 · #66395 · protein

Crystal structure of human P38ALPHA complexed with a pyridinone compound

3HP2 · Mitogen-activated protein kinase 14: “Crystal structure of human P38ALPHA complexed with a pyridinone compound”. X-ray diffraction, 2 ligands (I46, P36), 6 pockets (best druggability 0.75). MolNFT v1 #66395 on GenesisL1: 3D…

PDB: 3HP2
Type: protein
Length: 341 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Mitogen-activated protein kinase 14
EC: 2.7.11.24
UniProt: Q16539
Ligands: I46, P36
Pockets: 6 · best druggability 0.75

Structure

x-ray diffraction · 1 distinct chain · 40% helix, 16% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Mitogen-activated protein kinase 14 (EC 2.7.11.24)	protein	341	40% helix, 16% strand	Q16539

Ligands and binding sites

I46 · 2-fluoro-4-[4-(4-fluorophenyl)-1H-pyrazol-3-yl]pyridine · ligand · 2 copies · chains A
P36 · 1-benzyl-4-(benzyloxy)-3-bromopyridin-2(1H)-one · ligand · chains A

Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.

Pockets

6 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	161	0.75	0.92	30	P36
2	124	0.64	0.87	20	I46
3	188	0.64	0.84	24	empty
4	214	0.48	0.75	28	empty
5	130	0.43	0.76	17	empty

Compared structures

3HP2 · Crystal Structure of Human p38alpha complexed with a pyridi compound · the same entry in another collection · chain A against A, TM-score 1.00

Analyse

Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
Every structure of UniProt Q16539
Elsewhere: RCSB PDB 3HP2 · PDBe 3HP2 · UniProt Q16539

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